We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as opposed to states) method.
@article{arxiv.1909.03142,
title = {A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics},
author = {Edoardo Aprà and Ashish Bhattarai and Eric Baxter and Grant E. Johnson and Niranjan Govind and Patrick Z. El-Khoury},
journal= {arXiv preprint arXiv:1909.03142},
year = {2019}
}